5-[4-(cyclopentylmethyl)piperazine-1-carbonyl]-1-(pyridin-2-ylmethyl)piperidin-2-one

• ChemBase编号: 334140
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(CC3CCCC3)CC2)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)N1CCN(CC1)CC1CCCC1
• InChI: InChI=1S/C22H32N4O2/c27-21-9-8-19(16-26(21)17-20-7-3-4-10-23-20)22(28)25-13-11-24(12-14-25)15-18-5-1-2-6-18/h3-4,7,10,18-19H,1-2,5-6,8-9,11-17H2
• InChIKey: LSUBJUDQCLJJSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(cyclopentylmethyl)piperazine-1-carbonyl]-1-(pyridin-2-ylmethyl)piperidin-2-one
• IUPAC传统名: 5-[4-(cyclopentylmethyl)piperazine-1-carbonyl]-1-(pyridin-2-ylmethyl)piperidin-2-one
• 别名: 5-{[4-(cyclopentylmethyl)-1-piperazinyl]carbonyl}-1-(2-pyridinylmethyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3444417
• LogD (pH = 7.4): 0.4437865
• Log P: 1.2128037
• 摩尔折射率: 108.5847 cm^3
• 极化性: 42.491753 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -1.07
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5